ISIS databases similarity searching

Fig. 3. Asymmetric similarity searching might provide some benefits not afforded by symmetric similarity searching. (A) Database searching using ISIS keys and symmetric similarity searching, SXan, will not yield enalapril as a database hit because the similarity value is too low, 0.58. (B) Whereas database searching using asymmetric similarity searching, S-jvc, could yield enalapril as a database hit because the asymmetric similarity value is 0.78.

Search a database of Basis Products using Asymmetric Similarity measure. Here this search is done using the query molecule against a database of 106 explicit enumerated Basis Products. The asymmetry similarity search in the BP database is implemented using MDL Keys finger print (24) with ISIS host technology (25). 

ChemSelect AQB (Advanced Query Builder) A Pfizer in-house developed reusable Java component that allows users to query various molecular structure databases within Pfizer based on molecular structural information and/or other properties, retrieve, manage, and export retrieved hits. It has a functional role similar to MDL ISIS/BASE, but with many enhanced capabilities. PGVL Hub has embedded this reusable Java component within itself so that users can search for suitable reactants from various corporate reactants databases and inventory houses and return the hits seamlessly back into PGVL Hub design session. From user s point of view, the ChemSelect AQB component is just part of PGVL Hub. 

---